cafenstrole_CONF138_gas

Title:	cafenstrole_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF138_gas
S	1.155906	1.239575	1.150835
O	1.582004	1.350681	2.528779
O	0.736738	2.425663	0.433782
O	-4.030530	-1.753358	0.931092
N	-3.772963	-0.421701	-0.883837
N	-2.012104	-0.789919	0.671076
N	-1.286860	0.306104	0.423141
N	-0.187502	-1.064087	1.819680
C	2.358902	0.329338	0.189685
C	3.291408	-0.500748	0.838848
C	2.328608	0.441752	-1.212651
C	4.259420	-1.033883	-1.332564
C	4.228118	-1.155621	0.047060
C	3.291532	-0.249159	-1.938245
C	-0.211097	0.093997	1.127616
C	3.351782	-0.772949	2.318328
C	1.325810	1.233927	-2.010535
C	-5.204531	-0.527849	-1.169380
C	-2.943773	0.213596	-1.903971
C	-3.361207	-1.022908	0.240860
C	5.313765	-1.724276	-2.143061
C	-1.339733	-1.593653	1.527590
C	-6.068874	0.347338	-0.277110
C	-3.032725	1.728458	-1.900068
H	4.955051	-1.793863	0.535553
H	3.278715	-0.168985	-3.018999
H	-5.337287	-0.236068	-2.210967
H	-5.515950	-1.570395	-1.091163
H	-1.911017	-0.104019	-1.796323
H	-3.279759	-0.180290	-2.866494
H	3.674334	0.097454	2.884309
H	2.390761	-1.086674	2.719936
H	4.066038	-1.574236	2.501149
H	1.420828	0.969543	-3.062628
H	0.295737	1.043206	-1.713871
H	1.486210	2.305388	-1.917250
H	6.211189	-1.106447	-2.211595
H	5.607437	-2.673425	-1.696106
H	4.976361	-1.920998	-3.159920
H	-1.732098	-2.529013	1.891511
H	-7.113942	0.255513	-0.573748
H	-5.996369	0.049405	0.766844
H	-5.788325	1.397148	-0.356940
H	-2.657794	2.136644	-0.964267
H	-2.429562	2.137127	-2.711017
H	-4.056973	2.072292	-2.050094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.788726
S1	O2	1.446594
S1	O3	1.447989
S1	C15	1.783700
O4	C20	1.207465
N5	C20	1.340125
N5	C18	1.463622
N5	C19	1.460079
N6	C20	1.435078
N6	C22	1.353398
N6	N7	1.337429
N7	C15	1.303281
N8	C22	1.301304
N8	C15	1.349321
C9	C11	1.407161
C9	C10	1.407133
C10	C13	1.390400
C10	C16	1.505523
C11	C14	1.389628
C11	C17	1.506574
C12	C14	1.385442
C12	C13	1.385338
C12	C21	1.498396
C13	H25	1.083702
C14	H26	1.083799
C16	H33	1.088874
C16	H32	1.087784
C16	H31	1.087187
C17	H35	1.088777
C17	H36	1.087409
C17	H34	1.088957
C18	H27	1.089800
C18	H28	1.090872
C18	C23	1.519601
C19	H29	1.085842
C19	C24	1.517476
C19	H30	1.092924
C21	H37	1.091687
C21	H38	1.089447
C21	H39	1.089286
C22	H40	1.077630
C23	H41	1.090226
C23	H43	1.089579
C23	H42	1.088054
C24	H46	1.090786
C24	H45	1.090162
C24	H44	1.087618

Total SCF energy

	Value	Units
Total Energy	-1465.91805237	Eh
Nuclear Repulsion	2371.83626612	Eh
Electronic Energy	-3837.75431849	Eh
One Electron Energy	-6717.22908313	Eh
Two Electron Energy	2879.47476464	Eh
Potential Energy	-2926.43631082	Eh
Kinetic Energy	1460.51825845	Eh
Virial Ratio	2.00369718
Dispersion correction	-0.024610496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59884	6.22674	-0.37210
y	-1.85204	0.64942	-1.20262
z	-19.77428	17.50762	-2.26666
μ [Debye]			6.59031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91805237	Eh
Final Single Point Energy	-1465.94266286
Nuclear Repulsion	2371.83626612	Eh
Dispersion correction	-0.024610496	Eh

Report data

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